1.0 2020-04-03 06:34:34 UTC 2020-04-03 06:34:36 UTC FDB097654 TG(15:0/18:1(9Z)/20:4(5Z,8Z,11Z,14Z))[iso6] C45H89N2O6P 785.189 784.645825592 (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate CCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,29,31,43-44,48H,6-19,22-28,30,32-42H2,1-5H3,(H-,46,49,50,51)/b21-20-,31-29-/t43-,44?/m0/s1 UYMOGCCYOHQJRV-FZGDRLFLSA-N belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Triacylglycerols Organic compounds Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Tricarboxylic acids and derivatives Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Triacyl-sn-glycerol Tricarboxylic acid or derivatives logp 10.78 ALOGPS logs -8.14 ALOGPS solubility 6.30e-06 g/l ALOGPS logp 19.34 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2S)-2-[(9Z)-octadec-9-enoyloxy]-3-(pentadecanoyloxy)propyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate ChemAxon average_mass 785.189 ChemAxon mono_mass 784.645825592 ChemAxon smiles CCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC ChemAxon formula C45H89N2O6P ChemAxon inchi InChI=1S/C45H89N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-45(49)46-43(42-53-54(50,51)52-41-40-47(3,4)5)44(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h20-21,29,31,43-44,48H,6-19,22-28,30,32-42H2,1-5H3,(H-,46,49,50,51)/b21-20-,31-29-/t43-,44?/m0/s1 ChemAxon inchikey UYMOGCCYOHQJRV-FZGDRLFLSA-N ChemAxon polar_surface_area 78.9 ChemAxon refractivity 269.88 ChemAxon polarizability 112.23 ChemAxon rotatable_bond_count 50 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 628303 Specdb::MsMs 628304 Specdb::MsMs 628305 Specdb::MsMs 947968 Specdb::MsMs 947969 Specdb::MsMs 947970 Specdb::MsMs 2376656 Specdb::MsMs 2376657 Specdb::MsMs 2376658 Specdb::MsMs 2381258 Specdb::MsMs 2381259 Specdb::MsMs 2381260 Specdb::MsMs 2442934 Specdb::MsMs 2442935 Specdb::MsMs 2442936 Specdb::MsMs 2580579 Specdb::MsMs 2580580 Specdb::MsMs 2580581 Specdb::MsMs 2870585 Specdb::MsMs 2870586 Specdb::MsMs 2870587 Milk (Cow) Type 2 specific 166.325 1093.0 1.2 uM